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The origin of ferroelectricity in magnetoelectric YMnO3

Nature Materialsvolume 3pages164170 (2004) | Download Citation

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Abstract

Understanding the ferroelectrocity in magnetic ferroelectric oxides is of both fundamental and technological importance. Here, we identify the nature of the ferroelectric phase transition in the hexagonal manganite, YMnO3, using a combination of single-crystal X-ray diffraction, thorough structure analysis and first-principles density-functional calculations. The ferroelectric phase is characterized by a buckling of the layered MnO5 polyhedra, accompanied by displacements of the Y ions, which lead to a net electric polarization. Our calculations show that the mechanism is driven entirely by electrostatic and size effects, rather than the usual changes in chemical bonding associated with ferroelectric phase transitions in perovskite oxides. As a result, the usual indicators of structural instability, such as anomalies in Born effective charges on the active ions, do not hold. In contrast to the chemically stabilized ferroelectrics, this mechanism for ferroelectricity permits the coexistence of magnetism and ferroelectricity, and so suggests an avenue for designing novel magnetic ferroelectrics.

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Acknowledgements

We thank Neil Mathur, Jim Scott, Ron Smith and Auke Meetsma for invaluable discussions and experimental assistance. The work by A.F. and N.A.S. on this project was funded by the US National Science Foundation's Division of Materials Research, grant number DMR-0312407. This work is supported by the Stichting voor Fundamenteel Onderzoek der Materie (FOM). Beam time at ISIS Rutherford Appleton Laboratory, Chilton, Didcot, UK was funded by Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO). A.F. acknowledges funding from the Italian Ministry of Research (MIUR) under the Rentro Cervelli 2002 program.

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Author notes

    • Bas B. Van Aken

    Present address: Department of Materials Science and Metallurgy, University of Cambridge, New Museums Site, Pembroke Street, Cambridge, CB2 3QZ, UK

    • Alessio Filippetti

    Present address: Dipartimento di Fisica, Università di Cagliari and INFM-Laboratorio Regionale di Fisica Computazionale, I-09042, Monserrato, Italy

Affiliations

  1. Materials Science Centre, University of Groningen, Nijenborgh 4, Groningen, 9747 AG, The Netherlands

    • Bas B. Van Aken
    •  & Thomas T.M. Palstra
  2. Materials Department, University of California, Santa Barbara, 93106-5050, California, USA

    • Alessio Filippetti
    •  & Nicola A. Spaldin

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The authors declare no competing financial interests.

Corresponding author

Correspondence to Nicola A. Spaldin.

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https://doi.org/10.1038/nmat1080

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